2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

C18H18N4O5S2 — CID 32679603

IUPAC2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5S2/c1-27-16-7-6-13(12-15(16)22(23)24)29(25,26)21-10-8-20(9-11-21)18-19-14-4-2-3-5-17(14)28-18/h2-7,12H,8-11H2,1H3
InChIKeyASXPENWMEQRHHS-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.72
Rot. Bonds5

About 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole

2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (PubChem CID 32679603) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
PubChem CID32679603
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5S2/c1-27-16-7-6-13(12-15(16)22(23)24)29(25,26)21-10-8-20(9-11-21)18-19-14-4-2-3-5-17(14)28-18/h2-7,12H,8-11H2,1H3
InChIKeyASXPENWMEQRHHS-UHFFFAOYSA-N
XLogP2.72
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
N-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1455381
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121083710
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole (CID 32679603) is 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is COc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is ASXPENWMEQRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-27-16-7-6-13(12-15(16)22(23)24)29(25,26)21-10-8-20(9-11-21)18-19-14-4-2-3-5-17(14)28-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole?
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 434.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 32679603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).